5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

C40H46Br2O4 — CID 15784515

IUPAC5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
SMILESCCCOc1c2cccc1Cc1cc(Br)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Br)cc(c1OCCC)C2
InChIInChI=1S/C40H46Br2O4/c1-5-15-43-37-27-11-9-12-28(37)20-32-24-36(42)26-34(40(32)46-18-8-4)22-30-14-10-13-29(38(30)44-16-6-2)21-33-25-35(41)23-31(19-27)39(33)45-17-7-3/h9-14,23-26H,5-8,15-22H2,1-4H3
InChIKeyFRZSWIBMTGFINL-UHFFFAOYSA-N
MW750.61 g/mol
LogP11.04
Rot. Bonds12

About 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene

5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (PubChem CID 15784515) has the molecular formula C40H46Br2O4 and a molecular weight of 750.61 g/mol. Its IUPAC name is 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.

Molecular Properties

Compound Name5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
PubChem CID15784515
Molecular FormulaC40H46Br2O4
Molecular Weight750.61 g/mol
Exact Mass748.18
IUPAC Name5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene
SMILESCCCOc1c2cccc1Cc1cc(Br)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Br)cc(c1OCCC)C2
InChIInChI=1S/C40H46Br2O4/c1-5-15-43-37-27-11-9-12-28(37)20-32-24-36(42)26-34(40(32)46-18-8-4)22-30-14-10-13-29(38(30)44-16-6-2)21-33-25-35(41)23-31(19-27)39(33)45-17-7-3/h9-14,23-26H,5-8,15-22H2,1-4H3
InChIKeyFRZSWIBMTGFINL-UHFFFAOYSA-N
XLogP11.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.61
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?
The IUPAC name of 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene (CID 15784515) is 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene.
What is the SMILES notation for 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?
The canonical SMILES for 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is CCCOc1c2cccc1Cc1cc(Br)cc(c1OCCC)Cc1cccc(c1OCCC)Cc1cc(Br)cc(c1OCCC)C2.
What is the InChIKey of 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?
The InChIKey is FRZSWIBMTGFINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Br2O4/c1-5-15-43-37-27-11-9-12-28(37)20-32-24-36(42)26-34(40(32)46-18-8-4)22-30-14-10-13-29(38(30)44-16-6-2)21-33-25-35(41)23-31(19-27)39(33)45-17-7-3/h9-14,23-26H,5-8,15-22H2,1-4H3.
What are the key properties of 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene?
5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene has a molecular weight of 750.61 g/mol, XLogP of 11.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,17-dibromo-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene is sourced from PubChem (CID 15784515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).